News

During the II Congreso de Fisicoquímica Teórica y Computacional (December 2-4, 2008 - Choronì - Aragua - Venezuela), will be introduced the latest 2.3.0 release of our molecular modelling package.  The new features are:

• Full support for NAMD 2 MD software with integrated graphic interface.
• InChI loader and saver. Loading an InChI structure without the auxiliary data, it's automatically converted to 3D (VEGA ZZ only). Chirality and E/Z geometry is automatically checked and fixed if wrong.
• AutoDock 4 PDBQT loader and saver.
• AutoDock 4 DLG trajectory loader.
• Mopac loader for geometry in Gaussian Z-matrix format.
• Command line version: extraction of a molecule from a database (SDF and ZIP).
• Chiral atom labels.
• E/Z bond geometry monitors.
• Remove apolar hydrogen.
• Molar refractivity calculation (Ghose & Crippen method).
• ChemSol plug-in for the calculations of solvation free energies.
• Some bug fixes and other interesting features.

   

This new release will be available before Christmas.